Materials Data on SrNd(CoO3)2 by Materials Project

Abstract

SrNd(CoO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. Nd3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are one shorter (2.42 Å) and four longer (2.48 Å) Nd–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Co–O bond distances ranging from 1.93–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, and two equivalent Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two equivalent Co+3.50+ atoms.